ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate

C22H25F3O5S — CID 57064035

IUPACethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate
SMILESCCOC(=O)c1ccc(CCC=CC2=CC(C)(C)CC=C2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H25F3O5S/c1-4-29-20(26)17-11-9-16(10-12-17)7-5-6-8-18-15-21(2,3)14-13-19(18)30-31(27,28)22(23,24)25/h6,8-13,15H,4-5,7,14H2,1-3H3
InChIKeyMKERNVQZRHYPEY-UHFFFAOYSA-N
MW458.50 g/mol
LogP5.46
Rot. Bonds8

About ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate

ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate (PubChem CID 57064035) has the molecular formula C22H25F3O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate
PubChem CID57064035
Molecular FormulaC22H25F3O5S
Molecular Weight458.50 g/mol
Exact Mass458.14
IUPAC Nameethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate
SMILESCCOC(=O)c1ccc(CCC=CC2=CC(C)(C)CC=C2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H25F3O5S/c1-4-29-20(26)17-11-9-16(10-12-17)7-5-6-8-18-15-21(2,3)14-13-19(18)30-31(27,28)22(23,24)25/h6,8-13,15H,4-5,7,14H2,1-3H3
InChIKeyMKERNVQZRHYPEY-UHFFFAOYSA-N
XLogP5.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate with MolForge

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Related Compounds

Methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
CID 826096
Dioctyl terephthalate
CID 62546
Diethyl 4,4'-biphenyldicarboxylate
CID 261553
Ethyl 4-tert-butylbenzoate
CID 79408
Ethyl 4-(trifluoromethyl)benzoate
CID 521827
4,4'-Dimethylenebis(ethyl benzoate)
CID 853458
2-Ethylhexyl 4-tert-butylbenzoate
CID 91752094
4-Ethylbenzyl benzoate
CID 44587223
Butyl 4-(1,1-dimethylethyl)benzoate
CID 2794169
Bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 54546995
Propyl 4-tert-butylbenzoate
CID 221934
Methyl 4-(2-(3,6-dioxo-1,4-cyclohexadien-1-yl)ethyl)benzoate
CID 387145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate?
The IUPAC name of ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate (CID 57064035) is ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate?
The canonical SMILES for ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate is CCOC(=O)c1ccc(CCC=CC2=CC(C)(C)CC=C2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate?
The InChIKey is MKERNVQZRHYPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O5S/c1-4-29-20(26)17-11-9-16(10-12-17)7-5-6-8-18-15-21(2,3)14-13-19(18)30-31(27,28)22(23,24)25/h6,8-13,15H,4-5,7,14H2,1-3H3.
What are the key properties of ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate?
ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate has a molecular weight of 458.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3,3-dimethyl-6-(trifluoromethylsulfonyloxy)cyclohexa-1,5-dien-1-yl]but-3-enyl]benzoate is sourced from PubChem (CID 57064035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).